Compute molecules
Run quantum computations with density functional theory, wave-function methods, and reduced-density-matrix methods for molecular energies, structures, and properties.
Quantum Chemistry Toolbox · Maple 2026
Research-grade quantum chemistry in Maple.
RDMChem's Quantum Chemistry Toolbox for Maple 2026 brings electronic structure methods, reduced-density-matrix theory, symbolic computation, visualization, and interactive documentation into a single scientific environment.
Features
A complete environment for electronic structure computation.
The Quantum Chemistry Toolbox combines established electronic structure methods, reduced-density-matrix approaches, visualization, AI-assisted workflows, literature search, and Maple’s symbolic programming language.
Treat strong correlation
Use modern RDM methods, including variational 2-RDM and contracted Schrödinger equation methods, to study strongly correlated molecules.
Visualize results
Analyze molecular orbitals, densities, electrostatic potentials, vibrations, and computed properties with publication-ready plots and interactive 3-D graphics.
Stay in the worksheet
Keep input, computations, text, plots, data, and analysis together in Maple worksheets that support reproducible computational research.
Use AI and literature search
Ask scientific questions through built-in AI chat and connect with molecular science references through integrated literature search.
Build in Maple
Use a complete symbolic and numerical programming language to extend computations, manipulate operators and tensors, and export results for further analysis.
Research
Designed for molecular discovery and strongly correlated systems.
QCT is built for researchers who need to combine electronic structure calculations, symbolic reasoning, data analysis, and visualization in one environment. Its RDM capabilities are especially suited to molecules and materials where static correlation and many-electron effects are central.
- Reduced-density-matrix theory
- Strong correlation
- Molecular orbitals
- Quantum materials
- Symbolic computation
New in 2026
QCT 2026 expands the research platform.
The Maple 2026 release highlights significant new Quantum Chemistry Toolbox capabilities for tensor algebra, second-quantized operators, computation, visualization, and workflow.
- TensorTools. Concise, index-based tensor algebra in Maple for research workflows involving high-dimensional arrays and tensor expressions.
- Operator framework. Object-oriented construction and manipulation of second-quantized operators for quantum chemistry and quantum-mechanical modeling.
- Workflow improvements. Additional enhancements across computation, visualization, and interactive Maple workflows.
Explore the Toolbox
Detailed features with direct help links.
Use this section as a research-facing feature index. The links point to Maplesoft’s online help pages where available.
Getting started
Electronic structure
RDM and correlation
Active-space methods
Visualization and properties
Workflow and discovery
Education
Interactive lessons for chemistry and physics.
Alongside its research capabilities, QCT includes interactive lessons for high school, undergraduate, and graduate courses. Students can explore atomic structure, bonding, spectroscopy, thermodynamics, quantum mechanics, computational chemistry, and more through live Maple worksheets.
“Working in Maple with the Quantum Chemistry Toolbox from RDMChem is highly intuitive. It almost feels like I just ask for what I’m looking for in a couple of sentences, provide a few details, and then Maple simply does it. It is much simpler than any other computational chemistry tool I’ve ever used ...”— Prof. Dr. Jan van Leusen, RWTH Aachen University
Purchase
Get the Quantum Chemistry Toolbox.
The Quantum Chemistry Toolbox for Maple is available through Maplesoft for students, academic researchers, professional users, and institutions.
Students
Discounted access for full-time students with a valid academic email.
Student PricingAcademic
Licensing for university researchers, educators, and academic institutions.
Academic PricingProfessional
For commercial, government, and industry users in research and development.
Professional Pricing
About RDMChem
A company built around a new platform for electronic structure theory.
RDMChem LLC was founded in 2014 to develop a new platform for electronic structure computations. The company began at the Polsky Exchange at the University of Chicago, where it was among the early companies working in the incubator space.
Early members of RDMChem included Shiva Safaei, Shayan Hemmatiyan, Erik Hoy, and Andrew Sand. From the beginning, RDMChem pursued the unusual goal of building electronic structure software within Maple, one of the leading computer algebra systems, so that symbolic computation, numerical methods, visualization, and documentation could work together in a single environment.
- 2014 RDMChem was founded to develop a new platform for electronic structure computations.
- Early development The platform brought quantum chemistry into a complete symbolic programming environment in Maple.
- Novel methods The toolbox integrated DFT, wave-function methods, RDM methods, variational 2-RDM, and contracted Schrödinger equation approaches.
- 2019 The Quantum Chemistry Toolbox launched, with new research and educational features added each year.